| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876447
Max Phase: Preclinical
Molecular Formula: C27H30N2O2
Molecular Weight: 414.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccccc4)[C@@]2(C)C3)cc1
Standard InChI: InChI=1S/C27H30N2O2/c1-26-17-19-18-28-29(22-12-14-23(31-3)15-13-22)24(19)16-21(26)10-7-11-25(26)27(2,30)20-8-5-4-6-9-20/h4-6,8-9,12-16,18,25,30H,7,10-11,17H2,1-3H3/t25-,26-,27-/m0/s1
Standard InChI Key: RXSPTUZQAHSAAS-QKDODKLFSA-N
Associated Targets(non-human)
Glucocorticoid receptor 1330 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 414.55 | Molecular Weight (Monoisotopic): 414.2307 | AlogP: 5.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.60 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: 0.11 |
References
| 1. Kennedy BJ, Lato AM, Fisch AR, Burke SJ, Kirkland JK, Prevatte CW, Dunlap LE, Smith RT, Vogiatzis KD, Collier JJ, Campagna SR.. (2021) Potent Anti-Inflammatory, Arylpyrazole-Based Glucocorticoid Receptor Agonists That Do Not Impair Insulin Secretion., 12 (10.0): [PMID:34676039] [10.1021/acsmedchemlett.1c00379] |
Source
Source(1):